Fundamentals of Quantum Chemistry – Molecular Spectroscopy and Modern Electronic Structure Computations by Mueller

Book Description:

This text is designed as a practical introduction to quantum chemistry. Quantum chemistry is applied to explain and predict molecular spectroscopy and the electronic structure of atoms and molecules. In addition, the text provides a practical guide to using molecular mechanics and electronic structure computations including ab initio, semi-empirical, and density functional methods. The use of electronic structure computations is a timely subject as its applications in both theoretical and experimental chemical research is increasingly prevalent.
This text is written in a format that fosters mastery of the subject both in competency in the mathematics and in obtaining a conceptual understanding of quantum mechanics. The chemistry student’s interest is maintained early on in the text where quantum mechanics is developed by applying it to molecular spectroscopy and through conceptual questions labeled as Chemical Connection. Questions throughout the text labeled as Chemical Connection and Points of Further Understanding focus on conceptual understanding and consequences of quantum mechanics. If an Instructor chooses, these questions can be used as a basis for classroom discussion encouraging cooperative learning techniques.
This text provides a solid foundation from which students can readily build further knowledge of quantum chemistry in more advanced courses. In cases where this is a final course in quantum chemistry, this text provides the student not only with an appreciation of the importance of quantum mechanics to chemistry, but also with a practical guide to using electronic structure computations.
Title: Fundamentals of Quantum Chemistry – Molecular Spectroscopy and Modern Electronic Structure Computations
Editor: Michael Mueller
Edition: Illustrated
Publisher: Springer Publications
Length: 280 pages
Size: 5.95 MB
Language: English

 

As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.

Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations

Author(s): Michael P. Mueller

Publisher: Springer, Year: 2001

ISBN: 0306465965

[PDF] Fundamentals of Quantum Chemistry – Molecular Spectroscopy and Modern Electronic Structure Computations by Mueller Table Of Contents

Classical Mechanics….Pages 1-13
Fundamentals of Quantum Mechanics….Pages 14-36
Rotational Motion….Pages 37-53
Techniques of Approximation….Pages 54-84
Particles Encountering a Finite Potential Energy….Pages 85-112
Vibrational/Rotational Spectroscopy of Diatomic Molecules….Pages 113-149
Vibrational and Rotational Spectroscopy of Polyatomic Molecules….Pages 150-176
Atomic Structure and Spectra….Pages 177-221
Methods of Molecular Electronic Structure Computations….Pages 222-258


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